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Coherent superposition of resonance wave function in terms of weighted orthogonalized natural localized configurations
Author(s) -
Pakiari A. H.,
Azami S. M.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21492
Subject(s) - delocalized electron , resonance (particle physics) , superposition principle , planarity testing , localized molecular orbitals , natural bond orbital , atomic orbital , wave function , slater type orbital , linear combination of atomic orbitals , function (biology) , chemistry , projection (relational algebra) , molecular physics , quantum mechanics , computational chemistry , physics , mathematics , density functional theory , algorithm , crystallography , evolutionary biology , biology , electron
In this research, the projection technique has been applied in order to decompose the electronic wave function into its weighted orthogonalized resonance components. These components have been constructed by determinants whose orbitals are selected among natural bond orbitals. However, the procedure is general and any other localized orbitals can be used as well. Both σ and π delocalize systems have been considered in order to check the reliability of the calculated resonance weights. For π‐systems, the presented procedure could predict significant decrease of weight of certain resonance structures when the molecular planarity was destroyed. Water cyclic clusters were also tested and the results confirmed the existence of strong σ‐delocalization in the clusters. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008